1-hexadecyl-3-sulfonylurea

C17H34N2O3S — CID 87997477

IUPAC1-hexadecyl-3-sulfonylurea
SMILESCCCCCCCCCCCCCCCCNC(=O)N=S(=O)=O
InChIInChI=1S/C17H34N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17(20)19-23(21)22/h2-16H2,1H3,(H,18,20)
InChIKeyQTAIITVVAATAII-UHFFFAOYSA-N
MW346.54 g/mol
LogP5.24
Rot. Bonds15

About 1-hexadecyl-3-sulfonylurea

1-hexadecyl-3-sulfonylurea (PubChem CID 87997477) has the molecular formula C17H34N2O3S and a molecular weight of 346.54 g/mol. Its IUPAC name is 1-hexadecyl-3-sulfonylurea.

Molecular Properties

Compound Name1-hexadecyl-3-sulfonylurea
PubChem CID87997477
Molecular FormulaC17H34N2O3S
Molecular Weight346.54 g/mol
Exact Mass346.23
IUPAC Name1-hexadecyl-3-sulfonylurea
SMILESCCCCCCCCCCCCCCCCNC(=O)N=S(=O)=O
InChIInChI=1S/C17H34N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17(20)19-23(21)22/h2-16H2,1H3,(H,18,20)
InChIKeyQTAIITVVAATAII-UHFFFAOYSA-N
XLogP5.24
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.54
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-pentyl-3-(pentylcarbamoylimino)urea
CID 175865906
N,N'-diheptyloxamide
CID 3417538
N-hexylacetamide
CID 24129
N-hexadecyl-N'-[2-[[2-(hexadecylamino)-2-oxoacetyl]amino]ethyl]oxamide
CID 154464806
N-nonadecylacetamide
CID 54574805
1-butyl-3-octylurea
CID 17269600
N-pentadecylacetamide
CID 12009452
octylcarbamothioic S-acid
CID 25085683
N-nonylcarbamoyl chloride
CID 89287231
1-propyl-3-tridecylurea
CID 10934987
N-heptylcarbamoyl fluoride
CID 135303527
1-(sulfinoamino)tetradecane
CID 57045520

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-3-sulfonylurea?
The IUPAC name of 1-hexadecyl-3-sulfonylurea (CID 87997477) is 1-hexadecyl-3-sulfonylurea.
What is the SMILES notation for 1-hexadecyl-3-sulfonylurea?
The canonical SMILES for 1-hexadecyl-3-sulfonylurea is CCCCCCCCCCCCCCCCNC(=O)N=S(=O)=O.
What is the InChIKey of 1-hexadecyl-3-sulfonylurea?
The InChIKey is QTAIITVVAATAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17(20)19-23(21)22/h2-16H2,1H3,(H,18,20).
What are the key properties of 1-hexadecyl-3-sulfonylurea?
1-hexadecyl-3-sulfonylurea has a molecular weight of 346.54 g/mol, XLogP of 5.24, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-3-sulfonylurea is sourced from PubChem (CID 87997477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).